Mol:FL1DA9GS0001
From Metabolomics.JP
(Difference between revisions)
| Line 1: | Line 1: | ||
| − | + | ||
| − | + | ||
| − | Copyright: ARM project http://www.metabolome.jp/ | + | Copyright: ARM project http://www.metabolome.jp/ |
| − | 63 69 0 0 0 0 0 0 0 0999 V2000 | + | 63 69 0 0 0 0 0 0 0 0999 V2000 |
| − | -2.0320 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0320 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.0320 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.0320 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3175 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3175 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6031 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6031 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6031 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6031 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3175 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3175 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -1.3175 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -1.3175 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7465 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7465 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7465 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7465 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -3.4610 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -3.4610 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.1754 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.1754 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8899 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8899 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.6044 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.6044 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -6.3188 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.3188 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -6.3188 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -6.3188 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -5.6044 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -5.6044 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -4.8899 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | -4.8899 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1114 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1114 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8259 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8259 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5403 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5403 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2548 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2548 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2548 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2548 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5403 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5403 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8259 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8259 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1114 -0.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1114 -0.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5403 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5403 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8259 0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8259 0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1114 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1114 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8259 1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8259 1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5403 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5403 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1.5403 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 1.5403 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8259 3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8259 3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1114 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1114 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.1114 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.1114 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 0.8259 4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 0.8259 4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.2548 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.2548 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -0.6031 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -0.6031 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.8772 -0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.8772 -0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5477 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5477 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1754 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1754 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5477 -0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5477 -0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8899 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8899 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6044 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6044 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6044 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6044 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8899 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8899 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1754 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1754 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8899 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8899 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3188 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3188 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3188 -0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3188 -0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8899 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8899 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1754 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1754 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.1754 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.1754 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8899 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8899 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6044 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6044 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 5.6044 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 5.6044 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3188 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3188 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 6.3188 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 6.3188 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 4.8899 -4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 4.8899 -4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 2.4526 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 2.4526 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.1108 -2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.1108 -2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.5267 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.5267 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 3.7274 -2.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | 3.7274 -2.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | -2.7465 0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 | + | -2.7465 0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| − | 1 2 2 0 0 0 0 | + | 1 2 2 0 0 0 0 |
| − | 2 3 1 0 0 0 0 | + | 2 3 1 0 0 0 0 |
| − | 3 4 2 0 0 0 0 | + | 3 4 2 0 0 0 0 |
| − | 4 5 1 0 0 0 0 | + | 4 5 1 0 0 0 0 |
| − | 5 6 2 0 0 0 0 | + | 5 6 2 0 0 0 0 |
| − | 6 1 1 0 0 0 0 | + | 6 1 1 0 0 0 0 |
| − | 6 7 1 0 0 0 0 | + | 6 7 1 0 0 0 0 |
| − | 2 8 1 0 0 0 0 | + | 2 8 1 0 0 0 0 |
| − | 1 9 1 0 0 0 0 | + | 1 9 1 0 0 0 0 |
| − | 9 10 1 0 0 0 0 | + | 9 10 1 0 0 0 0 |
| − | 10 11 1 0 0 0 0 | + | 10 11 1 0 0 0 0 |
| − | 11 12 1 0 0 0 0 | + | 11 12 1 0 0 0 0 |
| − | 12 13 2 0 0 0 0 | + | 12 13 2 0 0 0 0 |
| − | 13 14 1 0 0 0 0 | + | 13 14 1 0 0 0 0 |
| − | 14 15 2 0 0 0 0 | + | 14 15 2 0 0 0 0 |
| − | 15 16 1 0 0 0 0 | + | 15 16 1 0 0 0 0 |
| − | 16 17 2 0 0 0 0 | + | 16 17 2 0 0 0 0 |
| − | 17 12 1 0 0 0 0 | + | 17 12 1 0 0 0 0 |
| − | 4 18 1 0 0 0 0 | + | 4 18 1 0 0 0 0 |
| − | 18 19 1 0 0 0 0 | + | 18 19 1 0 0 0 0 |
| − | 19 20 1 0 0 0 0 | + | 19 20 1 0 0 0 0 |
| − | 20 21 1 0 0 0 0 | + | 20 21 1 0 0 0 0 |
| − | 21 22 1 0 0 0 0 | + | 21 22 1 0 0 0 0 |
| − | 22 23 1 0 0 0 0 | + | 22 23 1 0 0 0 0 |
| − | 23 24 1 0 0 0 0 | + | 23 24 1 0 0 0 0 |
| − | 24 19 1 0 0 0 0 | + | 24 19 1 0 0 0 0 |
| − | 24 25 1 0 0 0 0 | + | 24 25 1 0 0 0 0 |
| − | 23 26 1 0 0 0 0 | + | 23 26 1 0 0 0 0 |
| − | 26 27 1 0 0 0 0 | + | 26 27 1 0 0 0 0 |
| − | 27 28 2 0 0 0 0 | + | 27 28 2 0 0 0 0 |
| − | 27 29 1 0 0 0 0 | + | 27 29 1 0 0 0 0 |
| − | 29 30 2 0 0 0 0 | + | 29 30 2 0 0 0 0 |
| − | 30 31 1 0 0 0 0 | + | 30 31 1 0 0 0 0 |
| − | 31 32 2 0 0 0 0 | + | 31 32 2 0 0 0 0 |
| − | 32 33 1 0 0 0 0 | + | 32 33 1 0 0 0 0 |
| − | 33 34 2 0 0 0 0 | + | 33 34 2 0 0 0 0 |
| − | 34 29 1 0 0 0 0 | + | 34 29 1 0 0 0 0 |
| − | 32 35 1 0 0 0 0 | + | 32 35 1 0 0 0 0 |
| − | 31 36 1 0 0 0 0 | + | 31 36 1 0 0 0 0 |
| − | 33 37 1 0 0 0 0 | + | 33 37 1 0 0 0 0 |
| − | 22 38 1 0 0 0 0 | + | 22 38 1 0 0 0 0 |
| − | 38 39 1 0 0 0 0 | + | 38 39 1 0 0 0 0 |
| − | 39 40 1 0 0 0 0 | + | 39 40 1 0 0 0 0 |
| − | 39 41 2 0 0 0 0 | + | 39 41 2 0 0 0 0 |
| − | 40 42 2 0 0 0 0 | + | 40 42 2 0 0 0 0 |
| − | 42 43 1 0 0 0 0 | + | 42 43 1 0 0 0 0 |
| − | 43 44 2 0 0 0 0 | + | 43 44 2 0 0 0 0 |
| − | 44 45 1 0 0 0 0 | + | 44 45 1 0 0 0 0 |
| − | 45 46 2 0 0 0 0 | + | 45 46 2 0 0 0 0 |
| − | 46 40 1 0 0 0 0 | + | 46 40 1 0 0 0 0 |
| − | 45 47 1 0 0 0 0 | + | 45 47 1 0 0 0 0 |
| − | 44 48 1 0 0 0 0 | + | 44 48 1 0 0 0 0 |
| − | 43 49 1 0 0 0 0 | + | 43 49 1 0 0 0 0 |
| − | 42 50 1 0 0 0 0 | + | 42 50 1 0 0 0 0 |
| − | 50 51 2 0 0 0 0 | + | 50 51 2 0 0 0 0 |
| − | 51 52 1 0 0 0 0 | + | 51 52 1 0 0 0 0 |
| − | 52 53 2 0 0 0 0 | + | 52 53 2 0 0 0 0 |
| − | 53 54 1 0 0 0 0 | + | 53 54 1 0 0 0 0 |
| − | 54 55 2 0 0 0 0 | + | 54 55 2 0 0 0 0 |
| − | 55 50 1 0 0 0 0 | + | 55 50 1 0 0 0 0 |
| − | 55 56 1 0 0 0 0 | + | 55 56 1 0 0 0 0 |
| − | 54 57 1 0 0 0 0 | + | 54 57 1 0 0 0 0 |
| − | 53 58 1 0 0 0 0 | + | 53 58 1 0 0 0 0 |
| − | 21 59 1 0 0 0 0 | + | 21 59 1 0 0 0 0 |
| − | 59 60 1 0 0 0 0 | + | 59 60 1 0 0 0 0 |
| − | 60 61 1 0 0 0 0 | + | 60 61 1 0 0 0 0 |
| − | 61 51 1 0 0 0 0 | + | 61 51 1 0 0 0 0 |
| − | 61 62 2 0 0 0 0 | + | 61 62 2 0 0 0 0 |
| − | 9 63 2 0 0 0 0 | + | 9 63 2 0 0 0 0 |
| − | S SKP 8 | + | S SKP 8 |
| − | ID FL1DA9GS0001 | + | ID FL1DA9GS0001 |
| − | KNApSAcK_ID C00014625 | + | KNApSAcK_ID C00014625 |
| − | NAME Thonningianin A | + | NAME Thonningianin A |
| − | CAS_RN 271579-11-4 | + | CAS_RN 271579-11-4 |
| − | FORMULA C42H34O21 | + | FORMULA C42H34O21 |
| − | EXACTMASS 874.15925815 | + | EXACTMASS 874.15925815 |
| − | AVERAGEMASS 874.7067599999999 | + | AVERAGEMASS 874.7067599999999 |
| − | SMILES Oc(c15)c(c(O)cc1C(OC(C(OC(=O)c(c7)cc(c(O)c7O)O)4)C(COC(=O)c(c6)c5c(c(O)c(O)6)O)OC(C4O)Oc(c3)cc(c(c3O)C(CCc(c2)cccc2)=O)O)=O)O | + | SMILES Oc(c15)c(c(O)cc1C(OC(C(OC(=O)c(c7)cc(c(O)c7O)O)4)C(COC(=O)c(c6)c5c(c(O)c(O)6)O)OC(C4O)Oc(c3)cc(c(c3O)C(CCc(c2)cccc2)=O)O)=O)O |
M END | M END | ||
| − | |||
Latest revision as of 09:00, 14 March 2009
Copyright: ARM project http://www.metabolome.jp/
63 69 0 0 0 0 0 0 0 0999 V2000
-2.0320 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0320 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4610 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1754 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6044 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3188 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6044 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8899 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 -0.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1114 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6031 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8772 -0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5477 -0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 -0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6044 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3188 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1108 -2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7274 -2.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
6 7 1 0 0 0 0
2 8 1 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
4 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 29 1 0 0 0 0
32 35 1 0 0 0 0
31 36 1 0 0 0 0
33 37 1 0 0 0 0
22 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 40 1 0 0 0 0
45 47 1 0 0 0 0
44 48 1 0 0 0 0
43 49 1 0 0 0 0
42 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 50 1 0 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
53 58 1 0 0 0 0
21 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 51 1 0 0 0 0
61 62 2 0 0 0 0
9 63 2 0 0 0 0
S SKP 8
ID FL1DA9GS0001
KNApSAcK_ID C00014625
NAME Thonningianin A
CAS_RN 271579-11-4
FORMULA C42H34O21
EXACTMASS 874.15925815
AVERAGEMASS 874.7067599999999
SMILES Oc(c15)c(c(O)cc1C(OC(C(OC(=O)c(c7)cc(c(O)c7O)O)4)C(COC(=O)c(c6)c5c(c(O)c(O)6)O)OC(C4O)Oc(c3)cc(c(c3O)C(CCc(c2)cccc2)=O)O)=O)O
M END
